PubChemLite - 1234081-04-9 (C18H23N6O5P)

Structural Information

Molecular Formula

SMILES

C[C@H](CN1C=NC2=C(N=CN=C21)N)OC[P@@](=O)(N[C@@H](C)C(=O)O)OC3=CC=CC=C3

InChI

InChI=1S/C18H23N6O5P/c1-12(8-24-10-22-15-16(19)20-9-21-17(15)24)28-11-30(27,23-13(2)18(25)26)29-14-6-4-3-5-7-14/h3-7,9-10,12-13H,8,11H2,1-2H3,(H,23,27)(H,25,26)(H2,19,20,21)/t12-,13+,30+/m1/s1

InChIKey

NWHKAJWJKCADJB-SKNKREGJSA-N

Compound name

(2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	435.15404	196.9
[M+Na]+	457.13598	200.5
[M-H]-	433.13948	197.1
[M+NH4]+	452.18058	201.7
[M+K]+	473.10992	198.8
[M+H-H2O]+	417.14402	184.1
[M+HCOO]-	479.14496	217.7
[M+CH3COO]-	493.16061	230.7
[M+Na-2H]-	455.12143	197.8
[M]+	434.14621	200.2
[M]-	434.14731	200.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.15404

196.9

[M+Na]+

457.13598

200.5

[M-H]-

433.13948

197.1

[M+NH4]+

452.18058

201.7

[M+K]+

473.10992

198.8

[M+H-H2O]+

417.14402

184.1

[M+HCOO]-

479.14496

217.7

[M+CH3COO]-

493.16061

230.7

[M+Na-2H]-

455.12143

197.8

[M]+

434.14621

200.2

[M]-

434.14731

200.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

1234081-04-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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